Flexilarin B

ID: ALA4441834

Chembl Id: CHEMBL4441834

PubChem CID: 44518134

Max Phase: Preclinical

Molecular Formula: C21H32O4

Molecular Weight: 348.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C(=O)OC)[C@H]1CC[C@@]2(C)O[C@@H]2CC/C(C)=C/CC[C@@]2(C)O[C@H]2C1

Standard InChI:  InChI=1S/C21H32O4/c1-14-7-6-11-20(3)18(25-20)13-16(15(2)19(22)23-5)10-12-21(4)17(24-21)9-8-14/h7,16-18H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21+/m0/s1

Standard InChI Key:  TVVNXCQSQGSPEY-BMUFGWLNSA-N

Alternative Forms

1. Parent:

   

   ALA4441834

   methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 348.48

Molecular Weight (Monoisotopic): 348.2301

AlogP: 4.34

#Rotatable Bonds: 2

Polar Surface Area: 51.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.32

Np Likeness Score: 2.75

References

1. Wu Q, Li XW, Li H, Yao LG, Tang W, Miao ZH, Wang H, Guo YW..  (2019)  Bioactive polyoxygenated cembranoids from a novel Hainan chemotype of the soft coral Sinularia flexibilis.,  29  (2): [PMID:30528697] [10.1016/j.bmcl.2018.12.004]

Source

Source(1):

• Scientific Literature